2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

C24H28N4O4 — CID 95792986

IUPAC2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C24H28N4O4/c1-32-20-9-5-2-6-17(20)11-14-25-21(29)16-28-15-13-24(12-10-22(28)30)26-19-8-4-3-7-18(19)23(31)27-24/h2-9,26H,10-16H2,1H3,(H,25,29)(H,27,31)/t24-/m0/s1
InChIKeyHJGQDWLDQAUWPB-DEOSSOPVSA-N
MW436.51 g/mol
LogP1.92
Rot. Bonds6

About 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 95792986) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
PubChem CID95792986
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C24H28N4O4/c1-32-20-9-5-2-6-17(20)11-14-25-21(29)16-28-15-13-24(12-10-22(28)30)26-19-8-4-3-7-18(19)23(31)27-24/h2-9,26H,10-16H2,1H3,(H,25,29)(H,27,31)/t24-/m0/s1
InChIKeyHJGQDWLDQAUWPB-DEOSSOPVSA-N
XLogP1.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
CID 51595581
N-[2-(2-methoxyphenyl)ethyl]-2-(3-oxomorpholin-4-yl)acetamide
CID 100737212
2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-methylquinolin-6-yl)acetamide
CID 92560441
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 39378099
2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 110686709
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 46962515
N-[2-(2-methoxyphenyl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 110768444
2-(2,5-dimethylpyrrol-1-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 110688799
8'-methoxyspiro[1,3-dihydroquinazoline-2,3'-2,4-dihydro-1H-naphthalene]-4-one
CID 166226224
(2R)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (CID 95792986) is 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1CCNC(=O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2.
What is the InChIKey of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is HJGQDWLDQAUWPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-32-20-9-5-2-6-17(20)11-14-25-21(29)16-28-15-13-24(12-10-22(28)30)26-19-8-4-3-7-18(19)23(31)27-24/h2-9,26H,10-16H2,1H3,(H,25,29)(H,27,31)/t24-/m0/s1.
What are the key properties of 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 436.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 95792986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).